(6Z)-8-[[(9Z,11E)-14-[3-[(1E)-2-fluorobuta-1,3-dienyl]-2-methylphenyl]-3,12-dimethyl-8-methylidene-7-propyltetradeca-9,11-dien-2-ylidene]amino]-2,9-dimethyl-5-methylidenedeca-6,8-dien-4-one

C44H62FNO — CID 170200216

IUPAC(6Z)-8-[[(9Z,11E)-14-[3-[(1E)-2-fluorobuta-1,3-dienyl]-2-methylphenyl]-3,12-dimethyl-8-methylidene-7-propyltetradeca-9,11-dien-2-ylidene]amino]-2,9-dimethyl-5-methylidenedeca-6,8-dien-4-one
SMILESC=C/C(F)=C\c1cccc(CC/C(C)=C/C=C\C(=C)C(CCC)CCCC(C)/C(C)=N/C(/C=C\C(=C)C(=O)CC(C)C)=C(C)C)c1C
InChIInChI=1S/C44H62FNO/c1-13-18-39(22-16-20-34(8)38(12)46-43(32(5)6)28-26-36(10)44(47)29-31(3)4)35(9)21-15-19-33(7)25-27-40-23-17-24-41(37(40)11)30-42(45)14-2/h14-15,17,19,21,23-24,26,28,30-31,34,39H,2,9-10,13,16,18,20,22,25,27,29H2,1,3-8,11-12H3/b21-15-,28-26-,33-19+,42-30+,46-38+
InChIKeyYUXXKUNBOCUALI-DZMYUOOLSA-N
MW639.98 g/mol
LogP13.19
Rot. Bonds21

About (6Z)-8-[[(9Z,11E)-14-[3-[(1E)-2-fluorobuta-1,3-dienyl]-2-methylphenyl]-3,12-dimethyl-8-methylidene-7-propyltetradeca-9,11-dien-2-ylidene]amino]-2,9-dimethyl-5-methylidenedeca-6,8-dien-4-one

(6Z)-8-[[(9Z,11E)-14-[3-[(1E)-2-fluorobuta-1,3-dienyl]-2-methylphenyl]-3,12-dimethyl-8-methylidene-7-propyltetradeca-9,11-dien-2-ylidene]amino]-2,9-dimethyl-5-methylidenedeca-6,8-dien-4-one (PubChem CID 170200216) has the molecular formula C44H62FNO and a molecular weight of 639.98 g/mol. Its IUPAC name is (6Z)-8-[[(9Z,11E)-14-[3-[(1E)-2-fluorobuta-1,3-dienyl]-2-methylphenyl]-3,12-dimethyl-8-methylidene-7-propyltetradeca-9,11-dien-2-ylidene]amino]-2,9-dimethyl-5-methylidenedeca-6,8-dien-4-one.

Molecular Properties

Compound Name(6Z)-8-[[(9Z,11E)-14-[3-[(1E)-2-fluorobuta-1,3-dienyl]-2-methylphenyl]-3,12-dimethyl-8-methylidene-7-propyltetradeca-9,11-dien-2-ylidene]amino]-2,9-dimethyl-5-methylidenedeca-6,8-dien-4-one
PubChem CID170200216
Molecular FormulaC44H62FNO
Molecular Weight639.98 g/mol
Exact Mass639.48
IUPAC Name(6Z)-8-[[(9Z,11E)-14-[3-[(1E)-2-fluorobuta-1,3-dienyl]-2-methylphenyl]-3,12-dimethyl-8-methylidene-7-propyltetradeca-9,11-dien-2-ylidene]amino]-2,9-dimethyl-5-methylidenedeca-6,8-dien-4-one
SMILESC=C/C(F)=C\c1cccc(CC/C(C)=C/C=C\C(=C)C(CCC)CCCC(C)/C(C)=N/C(/C=C\C(=C)C(=O)CC(C)C)=C(C)C)c1C
InChIInChI=1S/C44H62FNO/c1-13-18-39(22-16-20-34(8)38(12)46-43(32(5)6)28-26-36(10)44(47)29-31(3)4)35(9)21-15-19-33(7)25-27-40-23-17-24-41(37(40)11)30-42(45)14-2/h14-15,17,19,21,23-24,26,28,30-31,34,39H,2,9-10,13,16,18,20,22,25,27,29H2,1,3-8,11-12H3/b21-15-,28-26-,33-19+,42-30+,46-38+
InChIKeyYUXXKUNBOCUALI-DZMYUOOLSA-N
XLogP13.19
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.98
LogP ≤ 513.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6Z)-8-[[(9Z,11E)-14-[3-[(1E)-2-fluorobuta-1,3-dienyl]-2-methylphenyl]-3,12-dimethyl-8-methylidene-7-propyltetradeca-9,11-dien-2-ylidene]amino]-2,9-dimethyl-5-methylidenedeca-6,8-dien-4-one?
The IUPAC name of (6Z)-8-[[(9Z,11E)-14-[3-[(1E)-2-fluorobuta-1,3-dienyl]-2-methylphenyl]-3,12-dimethyl-8-methylidene-7-propyltetradeca-9,11-dien-2-ylidene]amino]-2,9-dimethyl-5-methylidenedeca-6,8-dien-4-one (CID 170200216) is (6Z)-8-[[(9Z,11E)-14-[3-[(1E)-2-fluorobuta-1,3-dienyl]-2-methylphenyl]-3,12-dimethyl-8-methylidene-7-propyltetradeca-9,11-dien-2-ylidene]amino]-2,9-dimethyl-5-methylidenedeca-6,8-dien-4-one.
What is the SMILES notation for (6Z)-8-[[(9Z,11E)-14-[3-[(1E)-2-fluorobuta-1,3-dienyl]-2-methylphenyl]-3,12-dimethyl-8-methylidene-7-propyltetradeca-9,11-dien-2-ylidene]amino]-2,9-dimethyl-5-methylidenedeca-6,8-dien-4-one?
The canonical SMILES for (6Z)-8-[[(9Z,11E)-14-[3-[(1E)-2-fluorobuta-1,3-dienyl]-2-methylphenyl]-3,12-dimethyl-8-methylidene-7-propyltetradeca-9,11-dien-2-ylidene]amino]-2,9-dimethyl-5-methylidenedeca-6,8-dien-4-one is C=C/C(F)=C\c1cccc(CC/C(C)=C/C=C\C(=C)C(CCC)CCCC(C)/C(C)=N/C(/C=C\C(=C)C(=O)CC(C)C)=C(C)C)c1C.
What is the InChIKey of (6Z)-8-[[(9Z,11E)-14-[3-[(1E)-2-fluorobuta-1,3-dienyl]-2-methylphenyl]-3,12-dimethyl-8-methylidene-7-propyltetradeca-9,11-dien-2-ylidene]amino]-2,9-dimethyl-5-methylidenedeca-6,8-dien-4-one?
The InChIKey is YUXXKUNBOCUALI-DZMYUOOLSA-N. The full InChI is InChI=1S/C44H62FNO/c1-13-18-39(22-16-20-34(8)38(12)46-43(32(5)6)28-26-36(10)44(47)29-31(3)4)35(9)21-15-19-33(7)25-27-40-23-17-24-41(37(40)11)30-42(45)14-2/h14-15,17,19,21,23-24,26,28,30-31,34,39H,2,9-10,13,16,18,20,22,25,27,29H2,1,3-8,11-12H3/b21-15-,28-26-,33-19+,42-30+,46-38+.
What are the key properties of (6Z)-8-[[(9Z,11E)-14-[3-[(1E)-2-fluorobuta-1,3-dienyl]-2-methylphenyl]-3,12-dimethyl-8-methylidene-7-propyltetradeca-9,11-dien-2-ylidene]amino]-2,9-dimethyl-5-methylidenedeca-6,8-dien-4-one?
(6Z)-8-[[(9Z,11E)-14-[3-[(1E)-2-fluorobuta-1,3-dienyl]-2-methylphenyl]-3,12-dimethyl-8-methylidene-7-propyltetradeca-9,11-dien-2-ylidene]amino]-2,9-dimethyl-5-methylidenedeca-6,8-dien-4-one has a molecular weight of 639.98 g/mol, XLogP of 13.19, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-8-[[(9Z,11E)-14-[3-[(1E)-2-fluorobuta-1,3-dienyl]-2-methylphenyl]-3,12-dimethyl-8-methylidene-7-propyltetradeca-9,11-dien-2-ylidene]amino]-2,9-dimethyl-5-methylidenedeca-6,8-dien-4-one is sourced from PubChem (CID 170200216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).