21,22-dihydroporphyrin;4-naphthalen-1-ylbutanoic acid

C34H28N4O2 — CID 174843793

IUPAC21,22-dihydroporphyrin;4-naphthalen-1-ylbutanoic acid
SMILESC1=Cc2cc3ccc(cc4ccc(cc5nc(cc1n2)C=C5)[nH]4)[nH]3.O=C(O)CCCc1cccc2ccccc12
InChIInChI=1S/C20H14N4.C14H14O2/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14;15-14(16)10-4-8-12-7-3-6-11-5-1-2-9-13(11)12/h1-12,21-22H;1-3,5-7,9H,4,8,10H2,(H,15,16)/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-;
InChIKeyUCVHHBBVIPOXKI-QDJBTJTOSA-N
MW524.62 g/mol
LogP7.90
Rot. Bonds4

About 21,22-dihydroporphyrin;4-naphthalen-1-ylbutanoic acid

21,22-dihydroporphyrin;4-naphthalen-1-ylbutanoic acid (PubChem CID 174843793) has the molecular formula C34H28N4O2 and a molecular weight of 524.62 g/mol. Its IUPAC name is 21,22-dihydroporphyrin;4-naphthalen-1-ylbutanoic acid.

Molecular Properties

Compound Name21,22-dihydroporphyrin;4-naphthalen-1-ylbutanoic acid
PubChem CID174843793
Molecular FormulaC34H28N4O2
Molecular Weight524.62 g/mol
Exact Mass524.22
IUPAC Name21,22-dihydroporphyrin;4-naphthalen-1-ylbutanoic acid
SMILESC1=Cc2cc3ccc(cc4ccc(cc5nc(cc1n2)C=C5)[nH]4)[nH]3.O=C(O)CCCc1cccc2ccccc12
InChIInChI=1S/C20H14N4.C14H14O2/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14;15-14(16)10-4-8-12-7-3-6-11-5-1-2-9-13(11)12/h1-12,21-22H;1-3,5-7,9H,4,8,10H2,(H,15,16)/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-;
InChIKeyUCVHHBBVIPOXKI-QDJBTJTOSA-N
XLogP7.90
TPSA94.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.62
LogP ≤ 57.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 88628527
CID 88628527
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CID 159218898
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CID 173436903
4-(4,5-dioxopyren-1-yl)butanoic acid
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CID 174575023

Frequently Asked Questions

What is the IUPAC name of 21,22-dihydroporphyrin;4-naphthalen-1-ylbutanoic acid?
The IUPAC name of 21,22-dihydroporphyrin;4-naphthalen-1-ylbutanoic acid (CID 174843793) is 21,22-dihydroporphyrin;4-naphthalen-1-ylbutanoic acid.
What is the SMILES notation for 21,22-dihydroporphyrin;4-naphthalen-1-ylbutanoic acid?
The canonical SMILES for 21,22-dihydroporphyrin;4-naphthalen-1-ylbutanoic acid is C1=Cc2cc3ccc(cc4ccc(cc5nc(cc1n2)C=C5)[nH]4)[nH]3.O=C(O)CCCc1cccc2ccccc12.
What is the InChIKey of 21,22-dihydroporphyrin;4-naphthalen-1-ylbutanoic acid?
The InChIKey is UCVHHBBVIPOXKI-QDJBTJTOSA-N. The full InChI is InChI=1S/C20H14N4.C14H14O2/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14;15-14(16)10-4-8-12-7-3-6-11-5-1-2-9-13(11)12/h1-12,21-22H;1-3,5-7,9H,4,8,10H2,(H,15,16)/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-;.
What are the key properties of 21,22-dihydroporphyrin;4-naphthalen-1-ylbutanoic acid?
21,22-dihydroporphyrin;4-naphthalen-1-ylbutanoic acid has a molecular weight of 524.62 g/mol, XLogP of 7.90, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 21,22-dihydroporphyrin;4-naphthalen-1-ylbutanoic acid is sourced from PubChem (CID 174843793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).