1-(3,4,5-trihexadecoxyphenyl)-3-[8-[(3,4,5-trihexadecoxyphenyl)carbamoylamino]naphthalen-1-yl]urea

C120H212N4O8 — CID 102382007

IUPAC1-(3,4,5-trihexadecoxyphenyl)-3-[8-[(3,4,5-trihexadecoxyphenyl)carbamoylamino]naphthalen-1-yl]urea
SMILESCCCCCCCCCCCCCCCCOc1cc(NC(=O)Nc2cccc3cccc(NC(=O)Nc4cc(OCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCC)c4)c23)cc(OCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCC
InChIInChI=1S/C120H212N4O8/c1-7-13-19-25-31-37-43-49-55-61-67-73-79-85-97-127-112-103-108(104-113(128-98-86-80-74-68-62-56-50-44-38-32-26-20-14-8-2)117(112)131-101-89-83-77-71-65-59-53-47-41-35-29-23-17-11-5)121-119(125)123-110-95-91-93-107-94-92-96-111(116(107)110)124-120(126)122-109-105-114(129-99-87-81-75-69-63-57-51-45-39-33-27-21-15-9-3)118(132-102-90-84-78-72-66-60-54-48-42-36-30-24-18-12-6)115(106-109)130-100-88-82-76-70-64-58-52-46-40-34-28-22-16-10-4/h91-96,103-106H,7-90,97-102H2,1-6H3,(H2,121,123,125)(H2,122,124,126)
InChIKeyADPRWOPSMUZMSY-UHFFFAOYSA-N
MW1839.04 g/mol
LogP41.29
Rot. Bonds100

About 1-(3,4,5-trihexadecoxyphenyl)-3-[8-[(3,4,5-trihexadecoxyphenyl)carbamoylamino]naphthalen-1-yl]urea

1-(3,4,5-trihexadecoxyphenyl)-3-[8-[(3,4,5-trihexadecoxyphenyl)carbamoylamino]naphthalen-1-yl]urea (PubChem CID 102382007) has the molecular formula C120H212N4O8 and a molecular weight of 1839.04 g/mol. Its IUPAC name is 1-(3,4,5-trihexadecoxyphenyl)-3-[8-[(3,4,5-trihexadecoxyphenyl)carbamoylamino]naphthalen-1-yl]urea.

Molecular Properties

Compound Name1-(3,4,5-trihexadecoxyphenyl)-3-[8-[(3,4,5-trihexadecoxyphenyl)carbamoylamino]naphthalen-1-yl]urea
PubChem CID102382007
Molecular FormulaC120H212N4O8
Molecular Weight1839.04 g/mol
Exact Mass1837.63
IUPAC Name1-(3,4,5-trihexadecoxyphenyl)-3-[8-[(3,4,5-trihexadecoxyphenyl)carbamoylamino]naphthalen-1-yl]urea
SMILESCCCCCCCCCCCCCCCCOc1cc(NC(=O)Nc2cccc3cccc(NC(=O)Nc4cc(OCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCC)c4)c23)cc(OCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCC
InChIInChI=1S/C120H212N4O8/c1-7-13-19-25-31-37-43-49-55-61-67-73-79-85-97-127-112-103-108(104-113(128-98-86-80-74-68-62-56-50-44-38-32-26-20-14-8-2)117(112)131-101-89-83-77-71-65-59-53-47-41-35-29-23-17-11-5)121-119(125)123-110-95-91-93-107-94-92-96-111(116(107)110)124-120(126)122-109-105-114(129-99-87-81-75-69-63-57-51-45-39-33-27-21-15-9-3)118(132-102-90-84-78-72-66-60-54-48-42-36-30-24-18-12-6)115(106-109)130-100-88-82-76-70-64-58-52-46-40-34-28-22-16-10-4/h91-96,103-106H,7-90,97-102H2,1-6H3,(H2,121,123,125)(H2,122,124,126)
InChIKeyADPRWOPSMUZMSY-UHFFFAOYSA-N
XLogP41.29
TPSA137.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds100
Heavy Atoms132
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001839.04
LogP ≤ 541.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1,3-bis(3,4,5-trihexadecoxyphenyl)urea
CID 86039677
3,4,5-trihexoxy-N-pyren-1-ylbenzamide
CID 102104907
N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-3,4,5-tridodecoxybenzamide
CID 102110736
1-[(3,4,5-tris-decoxybenzoyl)amino]-3-[4-[[(3,4,5-tris-decoxybenzoyl)amino]carbamoylamino]phenyl]urea
CID 101135693
3,6-dimethyl-2-N,5-N-bis(3,4,5-trihexadecoxyphenyl)pyrazine-2,5-dicarboxamide
CID 132557989
1,3-bis[3,4,5-tris(9-bromononoxy)phenyl]urea
CID 102343460
1-(4-butoxyphenyl)-3-naphthalen-1-ylurea
CID 4146159
1,3-bis(2-butoxyphenyl)urea
CID 17170447
1-(2-butoxyphenyl)-3-phenylurea
CID 17087022
1-naphthalen-1-yl-3-(2-propoxyphenyl)urea
CID 2067216
1,2,3-tridodecoxybenzene
CID 11308140
1,2,3-trihexadecoxybenzene
CID 15518170

Frequently Asked Questions

What is the IUPAC name of 1-(3,4,5-trihexadecoxyphenyl)-3-[8-[(3,4,5-trihexadecoxyphenyl)carbamoylamino]naphthalen-1-yl]urea?
The IUPAC name of 1-(3,4,5-trihexadecoxyphenyl)-3-[8-[(3,4,5-trihexadecoxyphenyl)carbamoylamino]naphthalen-1-yl]urea (CID 102382007) is 1-(3,4,5-trihexadecoxyphenyl)-3-[8-[(3,4,5-trihexadecoxyphenyl)carbamoylamino]naphthalen-1-yl]urea.
What is the SMILES notation for 1-(3,4,5-trihexadecoxyphenyl)-3-[8-[(3,4,5-trihexadecoxyphenyl)carbamoylamino]naphthalen-1-yl]urea?
The canonical SMILES for 1-(3,4,5-trihexadecoxyphenyl)-3-[8-[(3,4,5-trihexadecoxyphenyl)carbamoylamino]naphthalen-1-yl]urea is CCCCCCCCCCCCCCCCOc1cc(NC(=O)Nc2cccc3cccc(NC(=O)Nc4cc(OCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCC)c4)c23)cc(OCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCC.
What is the InChIKey of 1-(3,4,5-trihexadecoxyphenyl)-3-[8-[(3,4,5-trihexadecoxyphenyl)carbamoylamino]naphthalen-1-yl]urea?
The InChIKey is ADPRWOPSMUZMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C120H212N4O8/c1-7-13-19-25-31-37-43-49-55-61-67-73-79-85-97-127-112-103-108(104-113(128-98-86-80-74-68-62-56-50-44-38-32-26-20-14-8-2)117(112)131-101-89-83-77-71-65-59-53-47-41-35-29-23-17-11-5)121-119(125)123-110-95-91-93-107-94-92-96-111(116(107)110)124-120(126)122-109-105-114(129-99-87-81-75-69-63-57-51-45-39-33-27-21-15-9-3)118(132-102-90-84-78-72-66-60-54-48-42-36-30-24-18-12-6)115(106-109)130-100-88-82-76-70-64-58-52-46-40-34-28-22-16-10-4/h91-96,103-106H,7-90,97-102H2,1-6H3,(H2,121,123,125)(H2,122,124,126).
What are the key properties of 1-(3,4,5-trihexadecoxyphenyl)-3-[8-[(3,4,5-trihexadecoxyphenyl)carbamoylamino]naphthalen-1-yl]urea?
1-(3,4,5-trihexadecoxyphenyl)-3-[8-[(3,4,5-trihexadecoxyphenyl)carbamoylamino]naphthalen-1-yl]urea has a molecular weight of 1839.04 g/mol, XLogP of 41.29, 100 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,5-trihexadecoxyphenyl)-3-[8-[(3,4,5-trihexadecoxyphenyl)carbamoylamino]naphthalen-1-yl]urea is sourced from PubChem (CID 102382007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).