5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(E)-3-[4-(diethylamino)-2-[(4-methoxyphenyl)methoxy]phenyl]-2-methylprop-2-enoyl]oxybenzoic acid

C40H50N4O10 — CID 135531394

IUPAC5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(E)-3-[4-(diethylamino)-2-[(4-methoxyphenyl)methoxy]phenyl]-2-methylprop-2-enoyl]oxybenzoic acid
SMILESCCN(CC)c1ccc(/C=C(\C)C(=O)Oc2ccc(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc2C(=O)O)c(OCc2ccc(OC)cc2)c1
InChIInChI=1S/C40H50N4O10/c1-11-44(12-2)29-17-15-27(33(23-29)51-24-26-13-18-30(50-10)19-14-26)21-25(3)35(47)52-32-20-16-28(22-31(32)34(45)46)41-36(42-37(48)53-39(4,5)6)43-38(49)54-40(7,8)9/h13-23H,11-12,24H2,1-10H3,(H,45,46)(H2,41,42,43,48,49)/b25-21+
InChIKeyUZJJYIPLOWKXAK-NJNXFGOHSA-N
MW746.86 g/mol
LogP7.86
Rot. Bonds12

About 5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(E)-3-[4-(diethylamino)-2-[(4-methoxyphenyl)methoxy]phenyl]-2-methylprop-2-enoyl]oxybenzoic acid

5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(E)-3-[4-(diethylamino)-2-[(4-methoxyphenyl)methoxy]phenyl]-2-methylprop-2-enoyl]oxybenzoic acid (PubChem CID 135531394) has the molecular formula C40H50N4O10 and a molecular weight of 746.86 g/mol. Its IUPAC name is 5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(E)-3-[4-(diethylamino)-2-[(4-methoxyphenyl)methoxy]phenyl]-2-methylprop-2-enoyl]oxybenzoic acid.

Molecular Properties

Compound Name5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(E)-3-[4-(diethylamino)-2-[(4-methoxyphenyl)methoxy]phenyl]-2-methylprop-2-enoyl]oxybenzoic acid
PubChem CID135531394
Molecular FormulaC40H50N4O10
Molecular Weight746.86 g/mol
Exact Mass746.35
IUPAC Name5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(E)-3-[4-(diethylamino)-2-[(4-methoxyphenyl)methoxy]phenyl]-2-methylprop-2-enoyl]oxybenzoic acid
SMILESCCN(CC)c1ccc(/C=C(\C)C(=O)Oc2ccc(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc2C(=O)O)c(OCc2ccc(OC)cc2)c1
InChIInChI=1S/C40H50N4O10/c1-11-44(12-2)29-17-15-27(33(23-29)51-24-26-13-18-30(50-10)19-14-26)21-25(3)35(47)52-32-20-16-28(22-31(32)34(45)46)41-36(42-37(48)53-39(4,5)6)43-38(49)54-40(7,8)9/h13-23H,11-12,24H2,1-10H3,(H,45,46)(H2,41,42,43,48,49)/b25-21+
InChIKeyUZJJYIPLOWKXAK-NJNXFGOHSA-N
XLogP7.86
TPSA174.32 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500746.86
LogP ≤ 57.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

1-[4-(diethylamino)-2-[(4-methoxyphenyl)methoxy]phenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 68553688
tert-butyl N-[N'-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]acridin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 135455010
2-[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-3-methoxyphenyl]acetic acid
CID 136933614
1-[4-(diethylamino)-2-phenylmethoxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68555395
2-[(4-chlorophenyl)methoxy]-5-methoxybenzoic acid
CID 43212927
ethyl (Z)-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
CID 101204979
(4-propylphenyl) 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate
CID 136933604
N-[(Z)-[4-(diethylamino)-2-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-2-phenylacetamide
CID 126070953
methyl (Z)-3-(4-methoxy-2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
CID 135255129
2-[3-(2-bromo-5-methoxyphenyl)-2-methylprop-2-enoyl]oxybenzoic acid
CID 67756319
[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl] 3,3,3-trifluoro-2-methyl-2-(phenylmethoxycarbonylamino)propanoate
CID 135404284
tert-butyl 6-methoxy-2,3-bis[(4-methoxyphenyl)methoxy]benzoate
CID 90090423

Frequently Asked Questions

What is the IUPAC name of 5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(E)-3-[4-(diethylamino)-2-[(4-methoxyphenyl)methoxy]phenyl]-2-methylprop-2-enoyl]oxybenzoic acid?
The IUPAC name of 5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(E)-3-[4-(diethylamino)-2-[(4-methoxyphenyl)methoxy]phenyl]-2-methylprop-2-enoyl]oxybenzoic acid (CID 135531394) is 5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(E)-3-[4-(diethylamino)-2-[(4-methoxyphenyl)methoxy]phenyl]-2-methylprop-2-enoyl]oxybenzoic acid.
What is the SMILES notation for 5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(E)-3-[4-(diethylamino)-2-[(4-methoxyphenyl)methoxy]phenyl]-2-methylprop-2-enoyl]oxybenzoic acid?
The canonical SMILES for 5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(E)-3-[4-(diethylamino)-2-[(4-methoxyphenyl)methoxy]phenyl]-2-methylprop-2-enoyl]oxybenzoic acid is CCN(CC)c1ccc(/C=C(\C)C(=O)Oc2ccc(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc2C(=O)O)c(OCc2ccc(OC)cc2)c1.
What is the InChIKey of 5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(E)-3-[4-(diethylamino)-2-[(4-methoxyphenyl)methoxy]phenyl]-2-methylprop-2-enoyl]oxybenzoic acid?
The InChIKey is UZJJYIPLOWKXAK-NJNXFGOHSA-N. The full InChI is InChI=1S/C40H50N4O10/c1-11-44(12-2)29-17-15-27(33(23-29)51-24-26-13-18-30(50-10)19-14-26)21-25(3)35(47)52-32-20-16-28(22-31(32)34(45)46)41-36(42-37(48)53-39(4,5)6)43-38(49)54-40(7,8)9/h13-23H,11-12,24H2,1-10H3,(H,45,46)(H2,41,42,43,48,49)/b25-21+.
What are the key properties of 5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(E)-3-[4-(diethylamino)-2-[(4-methoxyphenyl)methoxy]phenyl]-2-methylprop-2-enoyl]oxybenzoic acid?
5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(E)-3-[4-(diethylamino)-2-[(4-methoxyphenyl)methoxy]phenyl]-2-methylprop-2-enoyl]oxybenzoic acid has a molecular weight of 746.86 g/mol, XLogP of 7.86, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(E)-3-[4-(diethylamino)-2-[(4-methoxyphenyl)methoxy]phenyl]-2-methylprop-2-enoyl]oxybenzoic acid is sourced from PubChem (CID 135531394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).